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ASINEX-ZINC00613709

 MMsINC code: MMs00140970
Type: Neutral
Formula: C17H14N2OS
SMILES:   s1c2c(nc1C(=O)N1c3c(CC1C)cccc3)cccc2
InChI:   InChI=1/C17H14N2OS/c1-11-10-12-6-2-4-8-14(12)19(11)17(20)16-18-13-7-3-5-9-15(13)21-16/h2-9,11H,10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=109.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -4.27689  SlogP: 3.88767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321306  Sterimol/B1: 2.36543  Sterimol/B2: 2.56268  Sterimol/B3: 4.25773
  Sterimol/B4: 5.80454  Sterimol/L: 16.144 
 
 Surface and Volume Properties
  Accessible surface: 504.274  Positive charged surface: 274.431  Negative charged surface: 229.843  Volume: 274.875
  Hydrophobic surface: 428.229  Hydrophilic surface: 76.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.